2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 657241
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1C(=O)NC(=O)C1(C)C)C
• InChI: InChI=1S/C14H20N4O4/c1-5-9-6-10(22-16-9)7-17(4)11(19)8-18-13(21)15-12(20)14(18,2)3/h6H,5,7-8H2,1-4H3,(H,15,20,21)
• InChIKey: OJIXMADVBBMEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26570877
• LogD (pH = 7.4): -0.26646817
• Log P: -0.26569578
• 摩尔折射率: 78.0007 cm^3
• 极化性: 29.5298 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.57
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5